3-heptadecan-2-ylpyran-2-one

C22H38O2 — CID 155666273

IUPAC3-heptadecan-2-ylpyran-2-one
SMILESCCCCCCCCCCCCCCCC(C)c1cccoc1=O
InChIInChI=1S/C22H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2)21-18-16-19-24-22(21)23/h16,18-20H,3-15,17H2,1-2H3
InChIKeyWYNSLVQGBJLSKZ-UHFFFAOYSA-N
MW334.54 g/mol
LogP7.22
Rot. Bonds15

About 3-heptadecan-2-ylpyran-2-one

3-heptadecan-2-ylpyran-2-one (PubChem CID 155666273) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 3-heptadecan-2-ylpyran-2-one.

Molecular Properties

Compound Name3-heptadecan-2-ylpyran-2-one
PubChem CID155666273
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name3-heptadecan-2-ylpyran-2-one
SMILESCCCCCCCCCCCCCCCC(C)c1cccoc1=O
InChIInChI=1S/C22H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2)21-18-16-19-24-22(21)23/h16,18-20H,3-15,17H2,1-2H3
InChIKeyWYNSLVQGBJLSKZ-UHFFFAOYSA-N
XLogP7.22
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-heptadecan-2-ylpyran-2-one?
The IUPAC name of 3-heptadecan-2-ylpyran-2-one (CID 155666273) is 3-heptadecan-2-ylpyran-2-one.
What is the SMILES notation for 3-heptadecan-2-ylpyran-2-one?
The canonical SMILES for 3-heptadecan-2-ylpyran-2-one is CCCCCCCCCCCCCCCC(C)c1cccoc1=O.
What is the InChIKey of 3-heptadecan-2-ylpyran-2-one?
The InChIKey is WYNSLVQGBJLSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2)21-18-16-19-24-22(21)23/h16,18-20H,3-15,17H2,1-2H3.
What are the key properties of 3-heptadecan-2-ylpyran-2-one?
3-heptadecan-2-ylpyran-2-one has a molecular weight of 334.54 g/mol, XLogP of 7.22, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptadecan-2-ylpyran-2-one is sourced from PubChem (CID 155666273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).